ID: ALA2325487

Max Phase: Preclinical

Molecular Formula: C23H25F3N4O2

Molecular Weight: 446.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C23H25F3N4O2/c1-15(28-21(31)16-5-6-19(25)20(26)11-16)13-29-9-7-23(8-10-29)22(32)27-14-30(23)18-4-2-3-17(24)12-18/h2-6,11-12,15H,7-10,13-14H2,1H3,(H,27,32)(H,28,31)/t15-/m0/s1

Standard InChI Key:  SGLNMMAPIOUVCB-HNNXBMFYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 446.47

Molecular Weight (Monoisotopic): 446.1930

AlogP: 2.65

#Rotatable Bonds: 5

Polar Surface Area: 64.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.45

CX Basic pKa: 7.95

CX LogP: 2.89

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.74

Np Likeness Score: -1.52

References

1. O'Reilly MC, Scott SA, Brown KA, Oguin TH, Thomas PG, Daniels JS, Morrison R, Brown HA, Lindsley CW..  (2013)  Development of dual PLD1/2 and PLD2 selective inhibitors from a common 1,3,8-Triazaspiro[4.5]decane Core: discovery of Ml298 and Ml299 that decrease invasive migration in U87-MG glioblastoma cells.,  56  (6): [PMID:23445448] [10.1021/jm301782e]

Source

Source(1):

• Scientific Literature